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IBS-ZINC02430376

 MMsINC code: MMs01861552
Type: Neutral
Formula: C25H25N3O2
SMILES:   O=C1CC(Cc2nc(ncc12)NC(=O)c1cc(ccc1)C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C25H25N3O2/c1-15(2)17-7-9-18(10-8-17)20-12-22-21(23(29)13-20)14-26-25(27-22)28-24(30)19-6-4-5-16(3)11-19/h4-11,14-15,20H,12-13H2,1-3H3,(H,26,27,28,30)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -7.0653  SlogP: 5.07339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212351  Sterimol/B1: 3.11477  Sterimol/B2: 4.18566  Sterimol/B3: 5.06783
  Sterimol/B4: 6.25639  Sterimol/L: 22.7552 
 
 Surface and Volume Properties
  Accessible surface: 705.697  Positive charged surface: 452.524  Negative charged surface: 253.173  Volume: 396.625
  Hydrophobic surface: 554.169  Hydrophilic surface: 151.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.